| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)[C@@](c2ccccc2)(C(=O)N)N |
| Molar mass | 254.14191 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.19006 |
| Number of basis functions | 321 |
| Zero Point Vibrational Energy | 0.332974 |
| InChI | InChI=1/C16H18N2O/c1-11-8-9-14(12(2)10-11)16(18,15(17)19)13-6-4-3-5-7-13/h3-10H,18H2,1-2H3,(H2,17,19)/t16-/m0/s1/f/h17H2 |
| Number of occupied orbitals | 68 |
| Energy at 0K | -799.813427 |
| Input SMILES | Cc1ccc(c(c1)C)[C@@](c1ccccc1)(C(=O)N)N |
| Number of orbitals | 321 |
| Number of virtual orbitals | 253 |
| Standard InChI | InChI=1S/C16H18N2O/c1-11-8-9-14(12(2)10-11)16(18,15(17)19)13-6-4-3-5-7-13/h3-10H,18H2,1-2H3,(H2,17,19)/t16-/m0/s1 |
| Total Energy | -799.796713 |
| Entropy | 2.109509D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -799.795768 |
| Standard InChI Key | InChIKey=JQRBOABIPSHXMY-INIZCTEOSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([C](C)[CH]1)[C@@](N)([C]2[CH][CH][CH][CH][CH]2)C(N)=O |
| SMILES | O=[C]([NH2])[C@@]([C]1[CH][CH][C]([CH][C]1C)C)([C]1[CH][CH][CH][CH][CH]1)N |
| Gibbs energy | -799.858663 |
| Thermal correction to Energy | 0.349688 |
| Thermal correction to Enthalpy | 0.350633 |
| Thermal correction to Gibbs energy | 0.287738 |
